Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt2MnSn. The results indicate that, when the volume-conserving tetragonal distortio...Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt2MnSn. The results indicate that, when the volume-conserving tetragonal distortion occurs, the energy minimum appears at c/a = 0.84, and the energy difference between the minimum and cubic phase is as high as 107 me V/f. u. Thus from the point of view of thermodynamics, martensitie transformation may occur in Pt2MnSn with decreasing the temperature. The electronic structure of its cubic and martensitic phases also approves this. Moreover, both the cubic and tetragonal phases of Pt2MnSn are ferromagnetic structures and their total magnetic moments are 4.26 μB and 4.12 μB, respectively.展开更多
Calorimetric measurements are performed to determine the specific heat of Si-xat.% Ge(where x = 0, 10, 30,50, 70, 90 and 100) alloys within a broad temperature range from 123 to 823 K. The measured specific heat incre...Calorimetric measurements are performed to determine the specific heat of Si-xat.% Ge(where x = 0, 10, 30,50, 70, 90 and 100) alloys within a broad temperature range from 123 to 823 K. The measured specific heat increases dramatically at low temperatures, and the composition dependence of specific heat is evaluated from the experimental results. Meanwhile, the specific heat at constant volume, the thermal expansion, and the bulk modulus of Si and Ge are investigated by the first principle calculations combined with the quasiharmonic approximation. The negative thermal expansion is observed for both Si and Ge. Furthermore, the isobaric specific heat of Si and Ge is calculated correspondingly from OK to their melting points, which is verified by the measured results and accounts for the temperature dependence in a still boarder range.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 51301119,51301195,51171206 and 51401140the National Science Foundation for Young Scientists of Shanxi Province under Grant No 2013021010-1the Youth Foundation of Taiyuan University of Technology under Grant No 1205-04020102
文摘Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt2MnSn. The results indicate that, when the volume-conserving tetragonal distortion occurs, the energy minimum appears at c/a = 0.84, and the energy difference between the minimum and cubic phase is as high as 107 me V/f. u. Thus from the point of view of thermodynamics, martensitie transformation may occur in Pt2MnSn with decreasing the temperature. The electronic structure of its cubic and martensitic phases also approves this. Moreover, both the cubic and tetragonal phases of Pt2MnSn are ferromagnetic structures and their total magnetic moments are 4.26 μB and 4.12 μB, respectively.
基金Supported by the National Natural Science Foundation of China under Grant Nos 51522102,51734008,51327901 and 51474175
文摘Calorimetric measurements are performed to determine the specific heat of Si-xat.% Ge(where x = 0, 10, 30,50, 70, 90 and 100) alloys within a broad temperature range from 123 to 823 K. The measured specific heat increases dramatically at low temperatures, and the composition dependence of specific heat is evaluated from the experimental results. Meanwhile, the specific heat at constant volume, the thermal expansion, and the bulk modulus of Si and Ge are investigated by the first principle calculations combined with the quasiharmonic approximation. The negative thermal expansion is observed for both Si and Ge. Furthermore, the isobaric specific heat of Si and Ge is calculated correspondingly from OK to their melting points, which is verified by the measured results and accounts for the temperature dependence in a still boarder range.
